CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14879_t1 (12088)

Formula C₃₀H₃₃ClN₇O₁₀S₂

MW 751.2

InChIKey MJTOPSPEWNIKOR-IRHNXQMCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 85

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 17

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 1.42

logP 2.2353

PSA 307.94

MR 192.755

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.36425

PM7_Total_Energy_ev -9004.41764

PM7_Electronic_Energy_ev -100633.36854

PM7_Dipole_Debye 10.10471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.965

PM7_LUMO_Energy_ev 0.895

PM7_COSMO_Area_square_ang 612.67

PM7_COSMO_Volue_cubic_ang 815

PM7_Electron_Affinity_ev -0.895

PM7_Ionization_Energy_ev 5.965

PM7_Energy_Gap_ev 6.86

PM7_Global_Hardness_ev 3.43

PM7_Global_Softness_ev 0.2915451895043732

PM7_Chemical_Potential_ev -2.535

PM7_Electronigativity_ev 2.535

PM7_Back_Donation_Energy_ev -0.8575

PM7_Electrophilicity_ev 0.9367674927113703

OPENEYE_Name (2~{S},3~{S},6~{R},7~{E})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-(1-carboxylato-1-methyl-ethoxy)imino-acetyl]imino-3-[[1-[2-[(2-chloro-3,4-dihydroxy-benzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1cc(c(c(c1C(=O)NCC[N+]2(CCCC2)CC3C(N4C(=O)C(=NC(=O)C(=NOC(C(=O)[O-])(C)C)c5csc(n5)N)C4SC3)C(=O)[O-])Cl)O)O

Canonical_SMILES OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=NC(=O)/C(=NOC(C(=O)O)(C)C)/c1csc(n1)N)C[N+]1(CCCC1)CCNC(=O)c1ccc(c(c1Cl)O)O

InChI 1/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13-14,21,26H,3-4,7-12H2,1-2H3,(H6-,32,33,34,35,36,39,40,41,42,43,44,45,46,47)/p-1/fC30H33ClN7O10S2/h33,39-40H,32H2/q-1

InChI_3D 1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13-14,21,26H,3-4,7-12H2,1-2H3,(H6-,32,33,34,35,36,39,40,41,42,43,44,45,46,47)/p+1/t14-,21+,26-/m1/s1

AuxInfo 1/2/N:25,26,19,20,1,2,28,21,22,29,27,18,3,11,4,8,5,7,14,23,10,6,13,16,12,24,15,17,9,30,50,34,35,31,36,32,33,37,44,45,40,42,39,38,41,43,46,47,49,48/E:(1,2)(3,4)(8,9)(44,45)(46,47)/F:m/E:m/CRV:38+1,47-1/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOO-OOOOO-OSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d5;d4s6;d3;;;s10;;s4;s8;s10;s14;;s11;;s19;s19;s20;s12;s23;;;s11;;s28;s17s25s26;s8d9;w14;s10s12s24;s9;s13s28;s16w23;s21s22s27s29;d15;d12;d13;s15;d16;d17;s5;s6;s17;s30s32;s3s9;s18s24;s7;s1;s2;s3;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s34;s34;s35;s44;s45;/rC:2.1161,-5.2534,0;2.1861,-6.251,0;-5.2238,2.194,0;2.951,-4.6936,0;3.0824,-6.6944,0;3.9173,-6.1346,0;3.8558,-5.1313,0;-4.8642,3.1271,0;-6.4839,3.2116,0;-.8716,-.4998,0;;-2.7429,.0003,0;2.881,-3.696,0;-3.8983,3.3859,0;-1.5152,-1.2651,0;-3.1912,2.6788,0;-2.1559,6.5425,0;.0001,1.0055,0;4.0008,2.1287,0;4.7907,1.513,0;3.174,1.5664,0;4.4515,.5706,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-3.3807,5.8354,0;-1.4488,5.3178,0;1.7237,.3021,0;3.6399,-2.1391,0;3.5699,-1.1416,0;-2.4147,5.5766,0;-5.6433,3.7563,0;-3.6395,4.3519,0;-1.7375,.0003,0;-7.4174,3.5699,0;3.7099,-3.1367,0;-3.45,1.7129,0;3.4475,.6042,0;-2.4998,-1.0904,0;-3.45,-.7068,0;1.9821,-3.2579,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;-2.863,7.2496,0;3.148,-7.6923,0;4.8136,-6.5781,0;-1.19,6.8014,0;-2.6735,4.6107,0;-6.223,2.2416,0;-.8713,1.5112,0;4.6864,-4.5744,0;1.667,-5.0337,0;1.7708,-6.5295,0;-4.9508,1.7751,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;4.3475,2.489,0;3.6783,2.5108,0;5.2407,1.295,0;5.0549,1.9375,0;2.9385,2.0075,0;2.7103,1.3793,0;4.383,.0753,0;4.937,.451,0;-1.8679,1.4885,0;-3.2512,6.3184,0;-3.5101,5.3525,0;-3.8636,5.9648,0;-1.5782,4.8348,0;-1.3194,5.8008,0;-.9658,5.1884,0;1.81,-.1904,0;1.6374,.7946,0;3.1412,-2.1741,0;4.1387,-2.1041,0;4.0687,-1.1066,0;3.0712,-1.1765,0;-7.806,3.2553,0;-7.4957,4.0638,0;4.1594,-3.3557,0;3.5965,-7.9133,0;5.2297,-6.3008,0;

Duplicates DB14879_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14879_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14879_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14879_t1.sdf

Formula	C₃₀H₃₃ClN₇O₁₀S₂
MW	751.2
InChIKey	MJTOPSPEWNIKOR-IRHNXQMCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	85
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	17
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	1.42
logP	2.2353
PSA	307.94
MR	192.755
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.36425
PM7_Total_Energy_ev	-9004.41764
PM7_Electronic_Energy_ev	-100633.36854
PM7_Dipole_Debye	10.10471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.965
PM7_LUMO_Energy_ev	0.895
PM7_COSMO_Area_square_ang	612.67
PM7_COSMO_Volue_cubic_ang	815
PM7_Electron_Affinity_ev	-0.895
PM7_Ionization_Energy_ev	5.965
PM7_Energy_Gap_ev	6.86
PM7_Global_Hardness_ev	3.43
PM7_Global_Softness_ev	0.2915451895043732
PM7_Chemical_Potential_ev	-2.535
PM7_Electronigativity_ev	2.535
PM7_Back_Donation_Energy_ev	-0.8575
PM7_Electrophilicity_ev	0.9367674927113703
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{E})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-(1-carboxylato-1-methyl-ethoxy)imino-acetyl]imino-3-[[1-[2-[(2-chloro-3,4-dihydroxy-benzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1cc(c(c(c1C(=O)NCC[N+]2(CCCC2)CC3C(N4C(=O)C(=NC(=O)C(=NOC(C(=O)[O-])(C)C)c5csc(n5)N)C4SC3)C(=O)[O-])Cl)O)O
Canonical_SMILES	OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=NC(=O)/C(=NOC(C(=O)O)(C)C)/c1csc(n1)N)C[N+]1(CCCC1)CCNC(=O)c1ccc(c(c1Cl)O)O
InChI	1/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13-14,21,26H,3-4,7-12H2,1-2H3,(H6-,32,33,34,35,36,39,40,41,42,43,44,45,46,47)/p-1/fC30H33ClN7O10S2/h33,39-40H,32H2/q-1
InChI_3D	1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13-14,21,26H,3-4,7-12H2,1-2H3,(H6-,32,33,34,35,36,39,40,41,42,43,44,45,46,47)/p+1/t14-,21+,26-/m1/s1
AuxInfo	1/2/N:25,26,19,20,1,2,28,21,22,29,27,18,3,11,4,8,5,7,14,23,10,6,13,16,12,24,15,17,9,30,50,34,35,31,36,32,33,37,44,45,40,42,39,38,41,43,46,47,49,48/E:(1,2)(3,4)(8,9)(44,45)(46,47)/F:m/E:m/CRV:38+1,47-1/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOO-OOOOO-OSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d5;d4s6;d3;;;s10;;s4;s8;s10;s14;;s11;;s19;s19;s20;s12;s23;;;s11;;s28;s17s25s26;s8d9;w14;s10s12s24;s9;s13s28;s16w23;s21s22s27s29;d15;d12;d13;s15;d16;d17;s5;s6;s17;s30s32;s3s9;s18s24;s7;s1;s2;s3;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s34;s34;s35;s44;s45;/rC:2.1161,-5.2534,0;2.1861,-6.251,0;-5.2238,2.194,0;2.951,-4.6936,0;3.0824,-6.6944,0;3.9173,-6.1346,0;3.8558,-5.1313,0;-4.8642,3.1271,0;-6.4839,3.2116,0;-.8716,-.4998,0;;-2.7429,.0003,0;2.881,-3.696,0;-3.8983,3.3859,0;-1.5152,-1.2651,0;-3.1912,2.6788,0;-2.1559,6.5425,0;.0001,1.0055,0;4.0008,2.1287,0;4.7907,1.513,0;3.174,1.5664,0;4.4515,.5706,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-3.3807,5.8354,0;-1.4488,5.3178,0;1.7237,.3021,0;3.6399,-2.1391,0;3.5699,-1.1416,0;-2.4147,5.5766,0;-5.6433,3.7563,0;-3.6395,4.3519,0;-1.7375,.0003,0;-7.4174,3.5699,0;3.7099,-3.1367,0;-3.45,1.7129,0;3.4475,.6042,0;-2.4998,-1.0904,0;-3.45,-.7068,0;1.9821,-3.2579,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;-2.863,7.2496,0;3.148,-7.6923,0;4.8136,-6.5781,0;-1.19,6.8014,0;-2.6735,4.6107,0;-6.223,2.2416,0;-.8713,1.5112,0;4.6864,-4.5744,0;1.667,-5.0337,0;1.7708,-6.5295,0;-4.9508,1.7751,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;4.3475,2.489,0;3.6783,2.5108,0;5.2407,1.295,0;5.0549,1.9375,0;2.9385,2.0075,0;2.7103,1.3793,0;4.383,.0753,0;4.937,.451,0;-1.8679,1.4885,0;-3.2512,6.3184,0;-3.5101,5.3525,0;-3.8636,5.9648,0;-1.5782,4.8348,0;-1.3194,5.8008,0;-.9658,5.1884,0;1.81,-.1904,0;1.6374,.7946,0;3.1412,-2.1741,0;4.1387,-2.1041,0;4.0687,-1.1066,0;3.0712,-1.1765,0;-7.806,3.2553,0;-7.4957,4.0638,0;4.1594,-3.3557,0;3.5965,-7.9133,0;5.2297,-6.3008,0;
Duplicates	DB14879_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14879_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14879_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14879_t1.sdf